GENERAL INFO

Title: /base-reactants/base-reactants-6omenaphboh2/base-reactants-6omenaphboh2-orcasp base_reactants_6omenaphboh2
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5222
Program: Orca 5.0.3 - RELEASE
Author: Ser, Cher Tian
Formula: C11H11BO3
Calculation type: Single point
Method:

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 B4 1.379230
O1 H3 0.972322
O2 B4 1.379295
O2 H21 0.972481
B4 C5 1.565918
C5 C7 1.430131
C5 C6 1.397492
C6 C10 1.420825
C6 H17 1.101970
C7 C8 1.385540
C7 H15 1.100875
C8 H16 1.101824
C8 C9 1.426915
C9 C14 1.425796
C9 C10 1.442375
C10 C11 1.429040
C11 C12 1.380286
C11 H19 1.101301
C12 H20 1.099628
C12 C13 1.429359
C13 O22 1.361204
C13 C14 1.393917
C14 H18 1.098581
O22 C23 1.414165
C23 H25 1.105805
C23 H26 1.113496
C23 H24 1.113472

Solvation input

CPCM Dielectric -0.01025247Eh

Parameters:
Epsilon 2.2099
Refrac 1.4224
Epsilon function type CPCM

Radii (Å):
O 2.2940
H 1.2000
B 1.9200
C 1.8500

Total SCF energy

Value Units
Total Energy -674.54111075 Eh
Nuclear Repulsion 885.99320198 Eh
Electronic Energy -1560.53431273 Eh
One Electron Energy -2677.89520401 Eh
Two Electron Energy 1117.36089128 Eh
Potential Energy -1346.42013652 Eh
Kinetic Energy 671.87902578 Eh
Virial Ratio 2.00396215
MP2 Energy -675.67966705 Eh
Dispersion correction -0.016724993 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.02422 -0.29001 -0.31423
y 0.89799 -1.27544 -0.37745
z 9.64797 -10.12940 -0.48143
μ [Debye] 1.74810

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -674.54111075 Eh
CPCM Dielectric -0.01025247 Eh
Nuclear Repulsion 885.99320198 Eh
MP2 Energy -675.67966705 Eh
Dispersion correction -0.016724993 Eh

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